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Nd(AlH2)4

Alexandria ALEX

Alex-ID: agm007338271 · Space group: C2/m (#12)

Basic Information

Formula
Nd(AlH2)4
Alex-ID
agm007338271
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
150.81
ų
Cell a
5.8378
Å
Cell b
5.8378
Å
Cell c
5.9606
Å
α angle
71.73
°
β angle
71.73
°
γ angle
52.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(AlH2)4
Nd
1.00 · 7.7%
Al
4.00 · 30.8%
H
8.00 · 61.5%

Energy & Stability

Energy above hull
0.2699
eV/atom
Formation energy
0.0056
eV/atom
Corrected total energy
-45.5995
eV
Raw total energy
-45.5995
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7971
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_159_spg12

Decomposition

NdAlH6 AlH3 Al

Computed at

2024-02-08 19:38:23

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007338271).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm007338271
data_agm007338271
_cell_length_a     5.83779
_cell_length_b     5.83779
_cell_length_c     5.96058
_cell_angle_alpha  71.72550
_cell_angle_beta   71.72550
_cell_angle_gamma  52.40748
_cell_volume       150.80853
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Al1 Al 0.75476 0.24524 0.50000 1.00000
  Al2 Al 0.24524 0.75476 0.50000 1.00000
  Al3 Al 0.82120 0.82120 0.92960 1.00000
  Al4 Al 0.17880 0.17880 0.07040 1.00000
  H1 H 0.52652 0.06646 0.14729 1.00000
  H2 H 0.06646 0.52652 0.14729 1.00000
  H3 H 0.59465 0.59465 0.57681 1.00000
  H4 H 0.88943 0.88943 0.48271 1.00000
  H5 H 0.11057 0.11057 0.51729 1.00000
  H6 H 0.40535 0.40535 0.42319 1.00000
  H7 H 0.93354 0.47348 0.85271 1.00000
  H8 H 0.47348 0.93354 0.85271 1.00000
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